[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid

C18H27NO7P2 — CID 57256807

IUPAC[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
SMILESCCC(CCCc1ccccc1)(CC(O)(P(=O)(O)O)P(=O)(O)O)c1ccc[nH]1
InChIInChI=1S/C18H27NO7P2/c1-2-17(16-11-7-13-19-16,12-6-10-15-8-4-3-5-9-15)14-18(20,27(21,22)23)28(24,25)26/h3-5,7-9,11,13,19-20H,2,6,10,12,14H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyNYYBCBATSYLPNQ-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.08
Rot. Bonds10

About [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid

[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid (PubChem CID 57256807) has the molecular formula C18H27NO7P2 and a molecular weight of 431.36 g/mol. Its IUPAC name is [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid.

Molecular Properties

Compound Name[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
PubChem CID57256807
Molecular FormulaC18H27NO7P2
Molecular Weight431.36 g/mol
Exact Mass431.13
IUPAC Name[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
SMILESCCC(CCCc1ccccc1)(CC(O)(P(=O)(O)O)P(=O)(O)O)c1ccc[nH]1
InChIInChI=1S/C18H27NO7P2/c1-2-17(16-11-7-13-19-16,12-6-10-15-8-4-3-5-9-15)14-18(20,27(21,22)23)28(24,25)26/h3-5,7-9,11,13,19-20H,2,6,10,12,14H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyNYYBCBATSYLPNQ-UHFFFAOYSA-N
XLogP3.08
TPSA151.08 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid with MolForge

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Related Compounds

(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
3-ethyl-2-methyl-6-phenylhexan-3-ol
CID 65146545
CID 6331790
CID 6331790
2-(11-decylhenicosan-11-yl)-1H-pyrrole
CID 173176306
(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium
CID 23730129
1-phenyl-4-phosphonoundecane-4-sulfonic acid
CID 23374783
2-ethyl-N-methyl-2,5-diphenylpentan-1-amine
CID 63508294
4-methyl-1-phenylheptan-4-ol
CID 67874665
2-hydroxy-2-(3-phenylpropyl)propanedioic acid
CID 121011263
3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid
CID 90731505
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
2-methyl-6-phenylhexan-2-ol
CID 12716611

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
The IUPAC name of [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid (CID 57256807) is [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid.
What is the SMILES notation for [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
The canonical SMILES for [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid is CCC(CCCc1ccccc1)(CC(O)(P(=O)(O)O)P(=O)(O)O)c1ccc[nH]1.
What is the InChIKey of [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
The InChIKey is NYYBCBATSYLPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7P2/c1-2-17(16-11-7-13-19-16,12-6-10-15-8-4-3-5-9-15)14-18(20,27(21,22)23)28(24,25)26/h3-5,7-9,11,13,19-20H,2,6,10,12,14H2,1H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid has a molecular weight of 431.36 g/mol, XLogP of 3.08, 10 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid is sourced from PubChem (CID 57256807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).